@MOLECULE DB02558 52 53 1 SMALL USER_CHARGES @ATOM 1 S1 -2.2707 -0.3184 1.8194 S.3 1 noname -0.1660 2 C1 -1.9850 -1.1286 0.2376 C.3 1 noname 0.0794 3 C2 -2.5729 -2.4648 0.2621 C.2 1 noname 0.0471 4 C3 -0.4799 -1.2382 -0.0148 C.3 1 noname -0.0077 5 O1 -1.8492 -3.4693 0.0895 O.2 1 noname -0.2916 6 N1 -3.8883 -2.6143 0.4695 N.3 1 noname -0.0676 7 C4 0.1080 0.0979 -0.0392 C.2 1 noname -0.0543 8 C5 -4.4561 -3.9047 0.4931 C.3 1 noname 0.0918 9 C6 0.1936 0.7978 -1.2371 C.2 1 noname -0.0568 10 C7 0.5822 0.6702 1.1354 C.2 1 noname -0.0568 11 C8 -3.8396 -4.6883 1.5596 C.2 1 noname 0.0497 12 C9 -5.9611 -3.7951 0.7455 C.3 1 noname -0.0035 13 C10 0.7534 2.0699 -1.2604 C.2 1 noname -0.0604 14 C11 1.1419 1.9423 1.1121 C.2 1 noname -0.0604 15 O2 -3.2318 -5.7459 1.2868 O.2 1 noname -0.2899 16 N2 -3.9252 -4.2736 2.8310 N.3 1 noname -0.0657 17 C12 -6.5777 -3.0116 -0.3211 C.2 1 noname -0.0541 18 C13 1.2275 2.6421 -0.0858 C.2 1 noname -0.0616 19 C14 -3.3298 -5.0303 3.8610 C.3 1 noname 0.0971 20 C15 -6.4888 -3.4417 -1.6399 C.2 1 noname -0.0567 21 C16 -7.2535 -1.8354 -0.0177 C.2 1 noname -0.0567 22 C17 -1.8248 -5.1399 3.6086 C.2 1 noname 0.1439 23 C18 -3.5616 -4.3731 5.1440 C.3 1 noname -0.0397 24 C19 -7.0758 -2.6957 -2.6553 C.2 1 noname -0.0604 25 C20 -7.8405 -1.0894 -1.0332 C.2 1 noname -0.0604 26 O3 -1.2959 -6.2629 3.4616 O.2 1 noname -0.2495 27 O4 -1.0680 -4.0237 3.5447 O.3 1 noname -0.2139 28 C21 -7.7516 -1.5196 -2.3519 C.2 1 noname -0.0616 29 H1 -2.4401 -1.2316 2.7573 H 1 noname 0.1030 30 H2 -2.4089 -0.7019 -0.6714 H 1 noname 0.0513 31 H3 -0.0382 -1.7445 0.8436 H 1 noname 0.0332 32 H4 -0.3429 -1.6444 -1.0169 H 1 noname 0.0332 33 H5 -4.4369 -1.7771 0.6043 H 1 noname 0.1318 34 H6 -4.2183 -4.3618 -0.4674 H 1 noname 0.0569 35 H7 -0.1782 0.3490 -2.1583 H 1 noname 0.0625 36 H8 0.5151 0.1214 2.0748 H 1 noname 0.0625 37 H9 -6.3825 -4.7970 0.6634 H 1 noname 0.0337 38 H10 -6.1005 -3.2185 1.6599 H 1 noname 0.0337 39 H11 0.8205 2.6186 -2.1998 H 1 noname 0.0622 40 H12 1.5138 2.3910 2.0333 H 1 noname 0.0622 41 H13 -4.4251 -3.4140 3.0080 H 1 noname 0.1319 42 H14 1.6665 3.6397 -0.1040 H 1 noname 0.0622 43 H15 -3.8325 -5.9974 3.8606 H 1 noname 0.0575 44 H16 -5.9588 -4.3640 -1.8777 H 1 noname 0.0625 45 H17 -7.3232 -1.4981 1.0164 H 1 noname 0.0625 46 H18 -3.7014 -5.1272 5.9185 H 1 noname 0.0252 47 H19 -2.7023 -3.7507 5.3938 H 1 noname 0.0252 48 H20 -4.4539 -3.7507 5.0774 H 1 noname 0.0252 49 H21 -7.0061 -3.0331 -3.6894 H 1 noname 0.0622 50 H22 -8.3705 -0.1672 -0.7953 H 1 noname 0.0622 51 H23 -0.8646 -3.7237 4.4336 H 1 noname 0.2213 52 H24 -8.2119 -0.9346 -3.1482 H 1 noname 0.0622 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 8 6 1 8 7 9 2 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 10 14 2 14 11 15 2 15 11 16 1 16 12 17 1 17 13 18 2 18 14 18 1 19 19 16 1 20 17 20 2 21 17 21 1 22 19 22 1 23 19 23 1 24 20 24 1 25 21 25 2 26 22 26 2 27 22 27 1 28 24 28 2 29 25 28 1 30 1 29 1 31 2 30 1 32 4 31 1 33 4 32 1 34 6 33 1 35 8 34 1 36 9 35 1 37 10 36 1 38 12 37 1 39 12 38 1 40 13 39 1 41 14 40 1 42 16 41 1 43 18 42 1 44 19 43 1 45 20 44 1 46 21 45 1 47 23 46 1 48 23 47 1 49 23 48 1 50 24 49 1 51 25 50 1 52 27 51 1 53 28 52 1 @SUBSTRUCTURE 1 noname 1